2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid

C29H18N4O6 — CID 175082920

IUPAC2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(-c2cc3cc4nc(cc5ccc(cc6nc(cc2[nH]3)C=C6)[nH]5)C=C4)c(C(=O)O)c1
InChIInChI=1S/C29H18N4O6/c34-27(35)14-7-23(28(36)37)26(24(8-14)29(38)39)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13,30,33H,(H,34,35)(H,36,37)(H,38,39)/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-
InChIKeyBXZNWOGZTJKDPS-BQRXSMFPSA-N
MW518.49 g/mol
LogP5.42
Rot. Bonds4

About 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid

2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid (PubChem CID 175082920) has the molecular formula C29H18N4O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
PubChem CID175082920
Molecular FormulaC29H18N4O6
Molecular Weight518.49 g/mol
Exact Mass518.12
IUPAC Name2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(-c2cc3cc4nc(cc5ccc(cc6nc(cc2[nH]3)C=C6)[nH]5)C=C4)c(C(=O)O)c1
InChIInChI=1S/C29H18N4O6/c34-27(35)14-7-23(28(36)37)26(24(8-14)29(38)39)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13,30,33H,(H,34,35)(H,36,37)(H,38,39)/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-
InChIKeyBXZNWOGZTJKDPS-BQRXSMFPSA-N
XLogP5.42
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid?
The IUPAC name of 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid (CID 175082920) is 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid?
The canonical SMILES for 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(-c2cc3cc4nc(cc5ccc(cc6nc(cc2[nH]3)C=C6)[nH]5)C=C4)c(C(=O)O)c1.
What is the InChIKey of 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid?
The InChIKey is BXZNWOGZTJKDPS-BQRXSMFPSA-N. The full InChI is InChI=1S/C29H18N4O6/c34-27(35)14-7-23(28(36)37)26(24(8-14)29(38)39)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13,30,33H,(H,34,35)(H,36,37)(H,38,39)/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-.
What are the key properties of 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid?
2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid has a molecular weight of 518.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 175082920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).